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Data Repository


Tungsten GAP Tungsten GAP model files
Tungsten Training Configurations Tungsten training configuration files with DFT data


Iron GAP Iron GAP model files arXiv preprint
Iron Training Configurations Iron configurations with DFT data


Configurations and trajectories:
Water and ice pure liquid and solid water, multiple ice phases
Methane - Water H2O - CH4 dimer

GAP models:

The XML files in the tarball below are the parameter files, and the sparseX files also need to present in the working directory, they are separated out in order to save the superfluous parsing of them by the XML reader.

Bulk semiconductors

Bulk semiconductors Potentials for C, Si, Ge and GaN
Training Configurations C, Si, Ge and GaN training configurations with DFT data
Amorphous carbon GAP model for liquid and amorphous carbon (see arXiv preprint)

Topic revision: r15 - 05 Jul 2017, TomDaff
Molecular Modelling

Engineering Laboratory


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